GENERAL INFO

Title: 000293340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19ClN2O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1890.09501082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8588 -4.8914 4.3484 7.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3943 -166.8525 -168.3689 -10.0911 -4.8975 -2.3131

JOB |

Energies

Energy Value Units
SCF Done: -1890.09502684 Eh
Zero-point correction 0.344310 Eh
Thermal correction to Energy 0.369559 Eh
Thermal correction to Enthalpy 0.370503 Eh
Thermal correction to Gibbs Free Energy 0.284441 Eh
Sum of electronic and zero-point Energies -1889.750716 Eh
Sum of electronic and thermal Energies -1889.725468 Eh
Sum of electronic and thermal Enthalpies -1889.724524 Eh
Sum of electronic and thermal Free Energies -1889.810586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6203 -6.0108 0.5078 7.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7611 -165.1689 -170.5914 4.2506 -9.7503 1.4360

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